(2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 639165
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)C2CC2)C1)C(=O)c1ccc(cc1)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(cc1)F)NC(=O)C1CC1)CC
• InChI: InChI=1S/C20H26FN3O3/c1-3-23(4-2)20(27)17-11-16(22-18(25)13-5-6-13)12-24(17)19(26)14-7-9-15(21)10-8-14/h7-10,13,16-17H,3-6,11-12H2,1-2H3,(H,22,25)/t16-,17+/m1/s1
• InChIKey: GJJGUZAWUDEAGP-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-cyclopropaneamido-N,N-diethyl-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(cyclopropylcarbonyl)amino]-N,N-diethyl-1-(4-fluorobenzoyl)-L-prolinamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.09
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.2077659
• LogD (pH = 7.4): 1.207766
• Log P: 1.207766
• 摩尔折射率: 99.4483 cm^3
• 极化性: 37.78675 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.74539
• 质子受体: 3